Design principles for density functionals using a linear expansion
Abstract Density Functional Theory is one of the most widely used theoretical approaches for the calculation of properties of materials, but the systematic development of new functionals with controllable accuracy is an ongoing challenge. We propose to use perturbation theory around the homogeneous...
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| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2025-07-01
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| Series: | npj Computational Materials |
| Online Access: | https://doi.org/10.1038/s41524-025-01712-4 |
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